tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one

C29H51F7N2O5 — CID 176704837

IUPACtert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one
SMILESCCC(=O)C(F)(F)F.CCCC(=O)C(F)(F)F.CCCCC(CCCC)(CCCNC(=O)CCF)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H39FN2O3.C5H7F3O.C4H5F3O/c1-6-8-12-20(13-9-7-2,23-18(25)26-19(3,4)5)14-10-16-22-17(24)11-15-21;1-2-3-4(9)5(6,7)8;1-2-3(8)4(5,6)7/h6-16H2,1-5H3,(H,22,24)(H,23,25);2-3H2,1H3;2H2,1H3
InChIKeyLEHZQBMGWHVCDQ-UHFFFAOYSA-N
MW640.72 g/mol
LogP8.33
Rot. Bonds16

About tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one

tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one (PubChem CID 176704837) has the molecular formula C29H51F7N2O5 and a molecular weight of 640.72 g/mol. Its IUPAC name is tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one.

Molecular Properties

Compound Nametert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one
PubChem CID176704837
Molecular FormulaC29H51F7N2O5
Molecular Weight640.72 g/mol
Exact Mass640.37
IUPAC Nametert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one
SMILESCCC(=O)C(F)(F)F.CCCC(=O)C(F)(F)F.CCCCC(CCCC)(CCCNC(=O)CCF)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H39FN2O3.C5H7F3O.C4H5F3O/c1-6-8-12-20(13-9-7-2,23-18(25)26-19(3,4)5)14-10-16-22-17(24)11-15-21;1-2-3-4(9)5(6,7)8;1-2-3(8)4(5,6)7/h6-16H2,1-5H3,(H,22,24)(H,23,25);2-3H2,1H3;2H2,1H3
InChIKeyLEHZQBMGWHVCDQ-UHFFFAOYSA-N
XLogP8.33
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one with MolForge

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Related Compounds

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tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate
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tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
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tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
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tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
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N-(5,5,5-trifluoropentyl)butanamide
CID 115491572

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one?
The IUPAC name of tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one (CID 176704837) is tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one.
What is the SMILES notation for tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one?
The canonical SMILES for tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one is CCC(=O)C(F)(F)F.CCCC(=O)C(F)(F)F.CCCCC(CCCC)(CCCNC(=O)CCF)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one?
The InChIKey is LEHZQBMGWHVCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39FN2O3.C5H7F3O.C4H5F3O/c1-6-8-12-20(13-9-7-2,23-18(25)26-19(3,4)5)14-10-16-22-17(24)11-15-21;1-2-3-4(9)5(6,7)8;1-2-3(8)4(5,6)7/h6-16H2,1-5H3,(H,22,24)(H,23,25);2-3H2,1H3;2H2,1H3.
What are the key properties of tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one?
tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one has a molecular weight of 640.72 g/mol, XLogP of 8.33, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-(3-fluoropropanoylamino)propyl]nonan-5-yl]carbamate;1,1,1-trifluorobutan-2-one;1,1,1-trifluoropentan-2-one is sourced from PubChem (CID 176704837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).